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Compile Data Set for Download or QSAR

Found 21 hits with Last Name = 'abul-hajj' and Initial = 'yj'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50061156
PNG
((S)-10,13-Dimethyl-6-prop-2-ynyl-1,6,7,8,9,10,11,1...)
Show SMILES CC12CCC3C(C[C@@H](CC#C)C4=CC(=O)CCC34C)C1CCC2=O
Show InChI InChI=1S/C22H28O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h1,13-14,16-18H,5-12H2,2-3H3/t14-,16?,17?,18?,21?,22?/m1/s1
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10n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome Cytochrome P450 19A1 by nonlinear regression analysis


J Med Chem 40: 3263-70 (1997)


Article DOI: 10.1021/jm970325z
BindingDB Entry DOI: 10.7270/Q23J3C33
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50421840
PNG
(MDL-18962 | PLOMESTANE)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CC#C)[C@@H]1CCC2=O
Show InChI InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3/t16-,17-,18-,20-,21-/m0/s1
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15n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome Cytochrome P450 19A1 by nonlinear regression analysis


J Med Chem 40: 3263-70 (1997)


Article DOI: 10.1021/jm970325z
BindingDB Entry DOI: 10.7270/Q23J3C33
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50405353
PNG
(CHEMBL346234)
Show SMILES CC12CCC3C(CCC4=C(Sc5ccc(N)cc5)C(=O)CCC34C)C1CCC2=O
Show InChI InChI=1S/C25H31NO2S/c1-24-14-12-21(27)23(29-16-5-3-15(26)4-6-16)20(24)8-7-17-18-9-10-22(28)25(18,2)13-11-19(17)24/h3-6,17-19H,7-14,26H2,1-2H3
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 with the use of human placental microsomal preparation


J Med Chem 29: 582-4 (1986)


Article DOI: 10.1021/jm00154a025
BindingDB Entry DOI: 10.7270/Q2VM4DFW
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50031436
PNG
(10,13-Dimethyl-4-phenylsulfanyl-1,6,7,8,9,10,11,12...)
Show SMILES CC12CCC3C(CCC4=C(Sc5ccccc5)C(=O)CCC34C)C1CCC2=O
Show InChI InChI=1S/C25H30O2S/c1-24-15-13-21(26)23(28-16-6-4-3-5-7-16)20(24)9-8-17-18-10-11-22(27)25(18,2)14-12-19(17)24/h3-7,17-19H,8-15H2,1-2H3
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36n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 with the use of human placental microsomal preparation


J Med Chem 29: 582-4 (1986)


Article DOI: 10.1021/jm00154a025
BindingDB Entry DOI: 10.7270/Q2VM4DFW
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50061153
PNG
((R)-10,13-Dimethyl-6-prop-2-ynyl-1,6,7,8,9,10,11,1...)
Show SMILES CC12CCC3C(C[C@H](CC#C)C4=CC(=O)CCC34C)C1CCC2=O
Show InChI InChI=1S/C22H28O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h1,13-14,16-18H,5-12H2,2-3H3/t14-,16?,17?,18?,21?,22?/m0/s1
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37n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome Cytochrome P450 19A1 by nonlinear regression analysis


J Med Chem 40: 3263-70 (1997)


Article DOI: 10.1021/jm970325z
BindingDB Entry DOI: 10.7270/Q23J3C33
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50405354
PNG
(CHEMBL154104)
Show SMILES CCSC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O
Show InChI InChI=1S/C21H30O2S/c1-4-24-19-16-6-5-13-14-7-8-18(23)21(14,3)11-9-15(13)20(16,2)12-10-17(19)22/h13-15H,4-12H2,1-3H3
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41n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 with the use of human placental microsomal preparation


J Med Chem 29: 582-4 (1986)


Article DOI: 10.1021/jm00154a025
BindingDB Entry DOI: 10.7270/Q2VM4DFW
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50061154
PNG
((S)-13-Methyl-6-prop-2-ynyl-1,6,7,8,9,10,11,12,13,...)
Show SMILES CC12CCC3C(C[C@@H](CC#C)C4=CC(=O)CCC34)C1CCC2=O
Show InChI InChI=1S/C21H26O2/c1-3-4-13-11-18-16(15-6-5-14(22)12-17(13)15)9-10-21(2)19(18)7-8-20(21)23/h1,12-13,15-16,18-19H,4-11H2,2H3/t13-,15?,16?,18?,19?,21?/m1/s1
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47.6n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome Cytochrome P450 19A1 by nonlinear regression analysis


J Med Chem 40: 3263-70 (1997)


Article DOI: 10.1021/jm970325z
BindingDB Entry DOI: 10.7270/Q23J3C33
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50240798
PNG
((8R,9S,10R,13S,14S)-4-Hydroxy-10,13-dimethyl-1,6,7...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4C(=O)C(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-14H,3-10H2,1-2H3/t11-,12-,13-,14?,18+,19-/m0/s1
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54n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 with the use of human placental microsomal preparation


J Med Chem 29: 582-4 (1986)


Article DOI: 10.1021/jm00154a025
BindingDB Entry DOI: 10.7270/Q2VM4DFW
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50005871
PNG
(10,13-Dimethyl-4-methylsulfanyl-1,6,7,8,9,10,11,12...)
Show SMILES CSC1=C2CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C20H28O2S/c1-19-11-9-16(21)18(23-3)15(19)5-4-12-13-6-7-17(22)20(13,2)10-8-14(12)19/h12-14H,4-11H2,1-3H3/t12?,13?,14?,19-,20+/m1/s1
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59n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 with the use of human placental microsomal preparation


J Med Chem 29: 582-4 (1986)


Article DOI: 10.1021/jm00154a025
BindingDB Entry DOI: 10.7270/Q2VM4DFW
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50405356
PNG
(CHEMBL154918)
Show SMILES CCCSC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O
Show InChI InChI=1S/C22H32O2S/c1-4-13-25-20-17-6-5-14-15-7-8-19(24)22(15,3)11-9-16(14)21(17,2)12-10-18(20)23/h14-16H,4-13H2,1-3H3
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65n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 with the use of human placental microsomal preparation


J Med Chem 29: 582-4 (1986)


Article DOI: 10.1021/jm00154a025
BindingDB Entry DOI: 10.7270/Q2VM4DFW
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50061155
PNG
((R)-13-Methyl-6-prop-2-ynyl-1,6,7,8,9,10,11,12,13,...)
Show SMILES CC12CCC3C(C[C@H](CC#C)C4=CC(=O)CCC34)C1CCC2=O
Show InChI InChI=1S/C21H26O2/c1-3-4-13-11-18-16(15-6-5-14(22)12-17(13)15)9-10-21(2)19(18)7-8-20(21)23/h1,12-13,15-16,18-19H,4-11H2,2H3/t13-,15?,16?,18?,19?,21?/m0/s1
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65.8n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity for human placental microsome Cytochrome P450 19A1 by nonlinear regression analysis


J Med Chem 40: 3263-70 (1997)


Article DOI: 10.1021/jm970325z
BindingDB Entry DOI: 10.7270/Q23J3C33
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50405355
PNG
(CHEMBL152237)
Show SMILES CC(=O)SC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O
Show InChI InChI=1S/C21H28O3S/c1-12(22)25-19-16-5-4-13-14-6-7-18(24)21(14,3)10-8-15(13)20(16,2)11-9-17(19)23/h13-15H,4-11H2,1-3H3
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73n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 with the use of human placental microsomal preparation


J Med Chem 29: 582-4 (1986)


Article DOI: 10.1021/jm00154a025
BindingDB Entry DOI: 10.7270/Q2VM4DFW
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50061156
PNG
((S)-10,13-Dimethyl-6-prop-2-ynyl-1,6,7,8,9,10,11,1...)
Show SMILES CC12CCC3C(C[C@@H](CC#C)C4=CC(=O)CCC34C)C1CCC2=O
Show InChI InChI=1S/C22H28O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h1,13-14,16-18H,5-12H2,2-3H3/t14-,16?,17?,18?,21?,22?/m1/s1
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n/an/a 31n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome Cytochrome P450 19A1


J Med Chem 40: 3263-70 (1997)


Article DOI: 10.1021/jm970325z
BindingDB Entry DOI: 10.7270/Q23J3C33
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50421840
PNG
(MDL-18962 | PLOMESTANE)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CC#C)[C@@H]1CCC2=O
Show InChI InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3/t16-,17-,18-,20-,21-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome Cytochrome P450 19A1


J Med Chem 40: 3263-70 (1997)


Article DOI: 10.1021/jm970325z
BindingDB Entry DOI: 10.7270/Q23J3C33
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50061153
PNG
((R)-10,13-Dimethyl-6-prop-2-ynyl-1,6,7,8,9,10,11,1...)
Show SMILES CC12CCC3C(C[C@H](CC#C)C4=CC(=O)CCC34C)C1CCC2=O
Show InChI InChI=1S/C22H28O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h1,13-14,16-18H,5-12H2,2-3H3/t14-,16?,17?,18?,21?,22?/m0/s1
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n/an/a 176n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome Cytochrome P450 19A1


J Med Chem 40: 3263-70 (1997)


Article DOI: 10.1021/jm970325z
BindingDB Entry DOI: 10.7270/Q23J3C33
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50061155
PNG
((R)-13-Methyl-6-prop-2-ynyl-1,6,7,8,9,10,11,12,13,...)
Show SMILES CC12CCC3C(C[C@H](CC#C)C4=CC(=O)CCC34)C1CCC2=O
Show InChI InChI=1S/C21H26O2/c1-3-4-13-11-18-16(15-6-5-14(22)12-17(13)15)9-10-21(2)19(18)7-8-20(21)23/h1,12-13,15-16,18-19H,4-11H2,2H3/t13-,15?,16?,18?,19?,21?/m0/s1
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n/an/a 188n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome Cytochrome P450 19A1


J Med Chem 40: 3263-70 (1997)


Article DOI: 10.1021/jm970325z
BindingDB Entry DOI: 10.7270/Q23J3C33
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50031436
PNG
(10,13-Dimethyl-4-phenylsulfanyl-1,6,7,8,9,10,11,12...)
Show SMILES CC12CCC3C(CCC4=C(Sc5ccccc5)C(=O)CCC34C)C1CCC2=O
Show InChI InChI=1S/C25H30O2S/c1-24-15-13-21(26)23(28-16-6-4-3-5-7-16)20(24)9-8-17-18-10-11-22(27)25(18,2)14-12-19(17)24/h3-7,17-19H,8-15H2,1-2H3
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n/an/a 190n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 19A1


J Med Chem 38: 4135-8 (1995)


Article DOI: 10.1021/jm00020a031
BindingDB Entry DOI: 10.7270/Q2WS8S8R
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50061154
PNG
((S)-13-Methyl-6-prop-2-ynyl-1,6,7,8,9,10,11,12,13,...)
Show SMILES CC12CCC3C(C[C@@H](CC#C)C4=CC(=O)CCC34)C1CCC2=O
Show InChI InChI=1S/C21H26O2/c1-3-4-13-11-18-16(15-6-5-14(22)12-17(13)15)9-10-21(2)19(18)7-8-20(21)23/h1,12-13,15-16,18-19H,4-11H2,2H3/t13-,15?,16?,18?,19?,21?/m1/s1
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n/an/a 275n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome Cytochrome P450 19A1


J Med Chem 40: 3263-70 (1997)


Article DOI: 10.1021/jm970325z
BindingDB Entry DOI: 10.7270/Q23J3C33
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50031435
PNG
(10,13-Dimethyl-4-phenoxy-1,6,7,8,9,10,11,12,13,14,...)
Show SMILES CC12CCC3C(CCC4=C(Oc5ccccc5)C(=O)CCC34C)C1CCC2=O
Show InChI InChI=1S/C25H30O3/c1-24-15-13-21(26)23(28-16-6-4-3-5-7-16)20(24)9-8-17-18-10-11-22(27)25(18,2)14-12-19(17)24/h3-7,17-19H,8-15H2,1-2H3
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n/an/a 530n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 19A1


J Med Chem 38: 4135-8 (1995)


Article DOI: 10.1021/jm00020a031
BindingDB Entry DOI: 10.7270/Q2WS8S8R
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50031437
PNG
((R)-10,13-Dimethyl-7-phenylsulfanyl-1,6,7,8,9,10,1...)
Show SMILES CC12CCC3C(C1CCC2=O)[C@@H](CC1=CC(=O)CCC31C)Sc1ccccc1
Show InChI InChI=1S/C25H30O2S/c1-24-12-10-17(26)14-16(24)15-21(28-18-6-4-3-5-7-18)23-19-8-9-22(27)25(19,2)13-11-20(23)24/h3-7,14,19-21,23H,8-13,15H2,1-2H3/t19?,20?,21-,23?,24?,25?/m1/s1
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Article
PubMed
n/an/a 650n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 19A1


J Med Chem 38: 4135-8 (1995)


Article DOI: 10.1021/jm00020a031
BindingDB Entry DOI: 10.7270/Q2WS8S8R
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50031438
PNG
((R)-10,13-Dimethyl-4-phenoxy-7-phenylsulfanyl-1,6,...)
Show SMILES CC12CCC3C(C1CCC2=O)[C@@H](CC1=C(Oc2ccccc2)C(=O)CCC31C)Sc1ccccc1
Show InChI InChI=1S/C31H34O3S/c1-30-18-16-25(32)29(34-20-9-5-3-6-10-20)24(30)19-26(35-21-11-7-4-8-12-21)28-22-13-14-27(33)31(22,2)17-15-23(28)30/h3-12,22-23,26,28H,13-19H2,1-2H3/t22?,23?,26-,28?,30?,31?/m1/s1
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n/an/a 1.65E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 19A1


J Med Chem 38: 4135-8 (1995)


Article DOI: 10.1021/jm00020a031
BindingDB Entry DOI: 10.7270/Q2WS8S8R
More data for this
Ligand-Target Pair